ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate

C14H17FO4 — CID 121355304

IUPACethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate
SMILESCCOC(=O)C(O)(CC(=O)CC)c1ccc(F)cc1
InChIInChI=1S/C14H17FO4/c1-3-12(16)9-14(18,13(17)19-4-2)10-5-7-11(15)8-6-10/h5-8,18H,3-4,9H2,1-2H3
InChIKeyDIOXYVCEECOBPD-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.95
Rot. Bonds6

About ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate

ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate (PubChem CID 121355304) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate
PubChem CID121355304
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Nameethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate
SMILESCCOC(=O)C(O)(CC(=O)CC)c1ccc(F)cc1
InChIInChI=1S/C14H17FO4/c1-3-12(16)9-14(18,13(17)19-4-2)10-5-7-11(15)8-6-10/h5-8,18H,3-4,9H2,1-2H3
InChIKeyDIOXYVCEECOBPD-UHFFFAOYSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate (CID 121355304) is ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate is CCOC(=O)C(O)(CC(=O)CC)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate?
The InChIKey is DIOXYVCEECOBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-3-12(16)9-14(18,13(17)19-4-2)10-5-7-11(15)8-6-10/h5-8,18H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate?
ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate has a molecular weight of 268.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate is sourced from PubChem (CID 121355304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).